On 18/01/2011 3:12 PM, bharat gupta wrote:
Sir,
That's what I want to know how u found out that the P.E. is ok and
then what about the PE graph ??
A value of large magnitude and negative sign is probably OK. Exactly how
large varies widely with system composition, force field, etc. So nobody
worries much about this.
Does it has to be some what parallel to x-axis in case of every
minimized structure as in my case its not parallel to x-axis , rather
its getting down towards the x-axis.. ... generally for a miminized
structure how it should be ??
Like I said last time, the apparent gradient is not physical, so don't
stress about it. The physical things are the magnitude of the energy,
and the magnitude of the force.
... I again carried out the minimzation with emtol = 1000 and the
values of PE and max force are
Steepest Descents converged to Fmax < 1000 in 826 steps
Potential Energy = -7.1715738e+05
OK, so this is a bit lower. Maybe you could go further. Maybe it's
enough already. That depends on your purpose, but for simulation
preparation, see my previous email.
Maximum force = 9.6300812e+02 on atom 1669
Norm of force = 2.0939770e+01
----------------------
Correct me if I am wrong ... If the Fmax < Emtol , it means that the
structure is minimized ??
Check out manual section 7.3.5.
One more thing I want to know .. since we are changing the topol file
also while minimzation then the repitition of minimization again would
lead to any drastic changes to the topology or not .. as in my case I
first did with emtol = 2000 and then with emtol = 1000 ??
EM is fast, so you may as well just start from your original structure
each time, so you have a simple workflow.
Mark
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